4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1-methylpyrrole-2-carbonitrile

C18H21FN4 — CID 56897686

IUPAC4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1-methylpyrrole-2-carbonitrile
SMILESCn1cc(CN2CCCN(c3ccc(F)cc3)CC2)cc1C#N
InChIInChI=1S/C18H21FN4/c1-21-13-15(11-18(21)12-20)14-22-7-2-8-23(10-9-22)17-5-3-16(19)4-6-17/h3-6,11,13H,2,7-10,14H2,1H3
InChIKeyCNXVGBJYCSJLQE-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.75
Rot. Bonds3

About 4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1-methylpyrrole-2-carbonitrile

4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1-methylpyrrole-2-carbonitrile (PubChem CID 56897686) has the molecular formula C18H21FN4 and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1-methylpyrrole-2-carbonitrile
PubChem CID56897686
Molecular FormulaC18H21FN4
Molecular Weight312.39 g/mol
Exact Mass312.18
IUPAC Name4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1-methylpyrrole-2-carbonitrile
SMILESCn1cc(CN2CCCN(c3ccc(F)cc3)CC2)cc1C#N
InChIInChI=1S/C18H21FN4/c1-21-13-15(11-18(21)12-20)14-22-7-2-8-23(10-9-22)17-5-3-16(19)4-6-17/h3-6,11,13H,2,7-10,14H2,1H3
InChIKeyCNXVGBJYCSJLQE-UHFFFAOYSA-N
XLogP2.75
TPSA35.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1-methylpyrrole-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-fluorophenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 87015648
1-[(3,5-dimethylphenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 174368347
2-[4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]phenyl]ethanamine;dihydrochloride
CID 154892833
1-methyl-4-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile
CID 129401409
4-[(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)methyl]-1-methylpyrrole-2-carbonitrile
CID 70759200
1-benzyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperazine
CID 171911015
1-(4-fluorophenyl)-4-(pyrimidin-2-ylmethyl)-1,4-diazepane
CID 171388409
2-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethoxy]benzonitrile
CID 86825032
1-[(6-ethoxy-3-pyridinyl)methyl]-4-(4-fluorophenyl)-1,4-diazepane
CID 77092564
3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanenitrile
CID 51075570
4-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-diazepan-1-yl]benzonitrile
CID 55831676
1-(4-benzylpiperazin-1-yl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone
CID 87015706

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1-methylpyrrole-2-carbonitrile (CID 56897686) is 4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1-methylpyrrole-2-carbonitrile is Cn1cc(CN2CCCN(c3ccc(F)cc3)CC2)cc1C#N.
What is the InChIKey of 4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is CNXVGBJYCSJLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4/c1-21-13-15(11-18(21)12-20)14-22-7-2-8-23(10-9-22)17-5-3-16(19)4-6-17/h3-6,11,13H,2,7-10,14H2,1H3.
What are the key properties of 4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1-methylpyrrole-2-carbonitrile?
4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 312.39 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 56897686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).